14818-35-0 6-Cyclohexyl-4-methyl-2H-pyran-2-one

Introduction

CAS No. :	14818-35-0	MDL No. :	MFCD09953433
Formula :	C12H16O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GPKRKAFTZYODFF-UHFFFAOYSA-N
M.W :	192.25	Pubchem ID :	19858323
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.83
TPSA :	30.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	3.59
Consensus Log Po/w :	2.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.156 mg/ml ; 0.000811 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.132 mg/ml ; 0.000686 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0333 mg/ml ; 0.000173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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